Compound Detail
CHEMBL33045
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Basic Information
| ChEMBL ID | CHEMBL33045 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULAKSKJGSNQDHB-CQSZACIVSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.4
MW (Da)
0.25
ALogP
10
HBA
6
HBD
212.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL2902 | IC50 | 8.0 | 7.585 | 10.0 | 2 |
| Dihydrofolate reductase CHEMBL1809 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 10.0 | nM | 8.0 | Inhibitory activity against recombinant sf dihydrofolate reductase(in 50 uM dihy... | 8691474 |
| Dihydrofolate reductase | IC50 | = | 13.0 | nM | 7.89 | Inhibitory activity against recombinant ec dihydrofolate reductase(in 50 uM dihy... | 8691474 |
| Dihydrofolate reductase | IC50 | = | 67.0 | nM | 7.17 | Inhibitory activity against recombinant lc dihydrofolate reductase(in 50 uM dihy... | 8691474 |
| Dihydrofolate reductase | IC50 | = | 320.0 | nM | 6.5 | Inhibitory activity against recombinant human dihydrofolate reductase(in 50 uM d... | 8691474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8691474 | 10.1021/jm950786p | Dihydrofolate reductase | 4 |
| 8691474 | 10.1021/jm950786p | Unchecked | 4 |
| 8691474 | 10.1021/jm950786p | Bifunctional dihydrofolate reductase-thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine